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Effect of Chemical Kinetic Mechanisms on Turbulent Combustion


Understanding the effects of alternative chemical kinetic mechanisms in turbulent reactive flows is critical to the ability to accurately simulate combustion processes, especially in practical systems. Exploring such effects is not a trivial endeavor because turbulent reactive simulations can be costly, especially when Direct Numerical Simulations (DNS) are employed and/or for large parameter studies. In addition, detailed chemical kinetic mechanisms are often too large and impractical for incorporation in multi-dimensional transient flow field simulations. The large number of species and reactions, as well as the wide range of time scales, in the detailed chemical kinetics account for the computational cost in largescale combustion simulations. Currently, reduced mechanisms are developed under specific laminar flow conditions in which selected global properties of a flame (e.g., ignition delay time, laminar flame speed, adiabatic flame temperature) are matched to those of the original detailed mechanism. However, this imposes restrictions on the operating range and applicability of these reduced mechanisms. For example, in addition to the presence of turbulence, it cannot be guaranteed that these specific conditions will be met everywhere in the flowfield for non-premixed combustion. If turbulence is shown to affect the results from reduced models, then use of the model would become flow and regime specific. It may even be necessary to simulate each flow configuration with detailed chemical kinetic mechanisms before reduced models can be developed for that flow configuration. A better understanding of the sensitivities of turbulent reactive flow results is clearly needed to address these issues. The Chemical Explosive Mode Analysis (CEMA) appears to be an efficient computational diagnostic tool that may give insight into the the important species and reactions in a given flowfield, and to help to explain differences that various kinetic mechanisms may produce in a reactive flowfield. Thus, CEMA may have the potential to help in the development of reduced mechanisms.

The objective of this dissertation is to gain insights into the influence of alternative chemical kinetics mechanisms on the results of turbulent combustion simulations and, specifically, the effects of these mechanisms under conditions representative of rocket injector applications. Methane-oxygen combustion simulations of a shear coaxial injection configuration are performed using several chemical kinetic mechanisms ranging from detailed, to skeletal, to reduced mechanisms. Multi-dimensional simulations of rocket injector flowfields are used to establish the underlying issues and motivate the studies. 0D and 1D simulations in concert with the the Chemical Explosive Mode Analysis (CEMA) procedure are then employed to develop insight into the important species and reactions involved to explain differences between the different kinetic mechanisms. Injector results reveal that it is important to establish grid convergence before making comparisons of reaction mechanisms. They also show that the skeletal FFCM1-21 chemical mechanism has time-step and spatial grid sensitivity compared to the detailed GRI-Mech 3.0 mechanism. Given that FFCM1-21 is a skeletal mechanism, the absence of certain species may be responsible for the sensitivity.

The CEMA module is first validated with published hydrogen-air 1D premixed flame results. The CEMA method is then applied to a 0D homogeneous combustion problem to obtain insights about the important species and reactions in methane-oxygen combustion for various chemistry models relevant to the rocket injector problem described earlier. A gaseous methane-oxygen mixture is studied as well as mixtures with the addition of H and/or O radicals to simulate the effects of turbulent mixing of burnt gases with reactants. For these cases, a new detailed mechanism (FFCM-1) and a reduced version (FFCMY-12) are used to study the underlying sensitivities. It is found that there is poor prediction of the ignition delay by the reduced mechanism FFCMY-12 in the presence of radicals as compared with the full FFCM-1 mechanism. Trends seen in 0D results help to identify the important species and reactions necessary for a reduced mechanism to replicate important phenomena such as ignition. Because of this, there is confidence that 0D simulations with the CEMA implementation could also help in pinpointing the pertinent species and reactions and in identifying and determining what to examine in a large and more complex turbulent dataset.

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